2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C30H29F2N5O3 — CID 170272797

IUPAC2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CNCCc4c(F)cccc4F)cn4ccnc34)ccc2C1=O
InChIInChI=1S/C30H29F2N5O3/c1-33-29(39)27(6-3-13-38)37-18-21-15-20(7-8-22(21)30(37)40)24-14-19(17-36-12-11-35-28(24)36)16-34-10-9-23-25(31)4-2-5-26(23)32/h2,4-5,7-8,11-15,17,27,34H,3,6,9-10,16,18H2,1H3,(H,33,39)
InChIKeyDALSNOTTWFVFCK-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.66
Rot. Bonds11

About 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 170272797) has the molecular formula C30H29F2N5O3 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID170272797
Molecular FormulaC30H29F2N5O3
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CNCCc4c(F)cccc4F)cn4ccnc34)ccc2C1=O
InChIInChI=1S/C30H29F2N5O3/c1-33-29(39)27(6-3-13-38)37-18-21-15-20(7-8-22(21)30(37)40)24-14-19(17-36-12-11-35-28(24)36)16-34-10-9-23-25(31)4-2-5-26(23)32/h2,4-5,7-8,11-15,17,27,34H,3,6,9-10,16,18H2,1H3,(H,33,39)
InChIKeyDALSNOTTWFVFCK-UHFFFAOYSA-N
XLogP3.66
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 170272797) is 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CNCCc4c(F)cccc4F)cn4ccnc34)ccc2C1=O.
What is the InChIKey of 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is DALSNOTTWFVFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3/c1-33-29(39)27(6-3-13-38)37-18-21-15-20(7-8-22(21)30(37)40)24-14-19(17-36-12-11-35-28(24)36)16-34-10-9-23-25(31)4-2-5-26(23)32/h2,4-5,7-8,11-15,17,27,34H,3,6,9-10,16,18H2,1H3,(H,33,39).
What are the key properties of 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 545.59 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[[2-(2,6-difluorophenyl)ethylamino]methyl]imidazo[1,2-a]pyridin-8-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170272797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).